GENERAL INFO

Title: 000257587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O5S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1577.54455108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1735 9.4739 -5.3942 11.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5314 -170.8061 -157.5758 -2.4196 14.3783 -7.3825

JOB |

Energies

Energy Value Units
SCF Done: -1577.54458219 Eh
Zero-point correction 0.308895 Eh
Thermal correction to Energy 0.333296 Eh
Thermal correction to Enthalpy 0.334240 Eh
Thermal correction to Gibbs Free Energy 0.251065 Eh
Sum of electronic and zero-point Energies -1577.235687 Eh
Sum of electronic and thermal Energies -1577.211286 Eh
Sum of electronic and thermal Enthalpies -1577.210342 Eh
Sum of electronic and thermal Free Energies -1577.293517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6488 -11.0409 0.0128 11.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3006 -157.5244 -167.3795 5.3873 -11.5581 -8.6496

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